Table 1.
Crystallography and structure refinement statistics of calcineurin ternary complexes from pathogenic fungi
| PDB ID | 6TZ6 | 6TZ7 | 5B8I | 6TZ8 |
|---|---|---|---|---|
| Species | C. albicans | A. fumigatus | C. immitis | C. neoformans |
| Data collection | ||||
| Space group | P2 1 2 1 2 1 | P2 1 | P2 1 2 1 2 | P2 1 2 1 2 1 |
| Cell dimensions | ||||
| a, b, c (Å) | 62.47, 142.85, 175.61 | 59.24, 94.46, 69.83 | 94.67, 154.63, 64.75 | 118.72, 120.70, 134.96 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 109.28, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.0, 90.00 |
| Resolution (Å) | 2.55 (2.62–2.55) | 2.50 (2.56–2.50) | 1.85 (1.90–1.85) | 3.30 (3.39–3.30) |
| CC(1/2) | 99.8 (82.6) | 99.6 (72.8) | 99.8 (92.3) | 99.2 (91.8) |
| CC* | 99.9 (95.3) | 99.9 (91.7) | 99.9 (98.2) | 99.8 (98.0) |
| I/σ(I) | 16.87 (3.37) | 12.00 (2.09) | 15.70 (4.20) | 8.62 (3.34) |
| Completeness (%) | 98.4 (99.2) | 99.7 (99.9) | 100.0 (100.0) | 99.9 (99.9) |
| Redundancy | 4.4 (4.5) | 3.8 (3.9) | 7.4 (7.5) | 6.2 (6.3) |
| Refinement | ||||
| Resolution (Å) | 2.55 | 2.5 | 1.85 | 3.3 |
| No. of reflections | 51,429 | 25,206 | 81,827 | 29,795 |
| Rwork/Rfree overall | 18.2/22.9 | 20.0/23.2 | 14.5/17.2 | 19.9/24.3 |
| Molprobity | ||||
| Ramachandran | ||||
| Favored (%) | 96.43 | 96.07 | 96.89 | 94.84 |
| Outliers (%) | 0.17 | 0.00 | 0.16 | 0.31 |
| Rotamers | ||||
| Favored (%) | 92.62 | 96.82 | 96.32 | 90.04 |
| Outliers (%) | 2.81 | 0.64 | 1.23 | 1.93 |
| MolProbity score | 1.83 (98th) | 1.28 (100th) | 1.35 (98th) | 1.78 (100th) |
| No. of atoms | ||||
| Protein | 9429 | 4643 | 5260 | 10,132 |
| CnA | 5749 | 2879 | 2974 | 6028 |
| CnB | 2046 | 875 | 1374 | 2510 |
| FKBP12 | 1634 | 889 | 912 | 1594 |
| Ligand | 148 | 75 | 126 | 141 |
| FK506 | 114 | 57 | 57 | 114 |
| Water | 281 | 103 | 687 | 9 |
| ADP (Å2) | ||||
| Protein | 52.66 | 47.01 | 25.68 | 40.20 |
| CnA | 42.31 | 43.43 | 20.04 | 36.21 |
| CnB | 70.32 | 62.50 | 29.89 | 49.00 |
| FKBP12 | 66.97 | 43.38 | 37.76 | 41.42 |
| Ligand | 47.41 | 41.17 | 27.90 | 32.89 |
| FK506 | 43.20 | 36.08 | 19.71 | 27.03 |
| Water | 37.95 | 39.65 | 37.62 | 20.99 |
| r.m.s. deviations | ||||
| Bond lengths (Å) | 0.008 | 0.002 | 0.02 | 0.005 |
| Bond angles (°) | 0.916 | 0.597 | 1.641 | 1.03 |